6-amino-4-thia-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,5,7-tetraene-5-carboxamide

• ChemBase ID: 76690
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: s1c2c(cc3c(n2)CCC3)c(c1C(=O)N)N
• Canonical SMILES: NC(=O)c1sc2c(c1N)cc1c(n2)CCC1
• InChI: InChI=1S/C11H11N3OS/c12-8-6-4-5-2-1-3-7(5)14-11(6)16-9(8)10(13)15/h4H,1-3,12H2,(H2,13,15)
• InChIKey: GDUUOIZUFZGNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-thia-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,5,7-tetraene-5-carboxamide
• IUPAC Traditional name: 6-amino-4-thia-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,5,7-tetraene-5-carboxamide
• Synonyms: 3-Amino-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD00455835
• PubChem SID: 162041594
• PubChem CID: 2839290

CALCULATED PROPERTIES

• Acid pKa: 15.241115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6848043
• LogD (pH = 7.4): 1.6848154
• Log P: 1.6848155
• Molar Refractivity: 63.2141 cm^3
• Polarizability: 23.56777 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant